(2S)-2-(3-bromopropanoylamino)-3-(4-chlorophenyl)propanoic acid

C12H13BrClNO3 — CID 23621056

IUPAC(2S)-2-(3-bromopropanoylamino)-3-(4-chlorophenyl)propanoic acid
SMILESO=C(CCBr)N[C@@H](Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H13BrClNO3/c13-6-5-11(16)15-10(12(17)18)7-8-1-3-9(14)4-2-8/h1-4,10H,5-7H2,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyNNCMRXGHALGAMZ-JTQLQIEISA-N
MW334.60 g/mol
LogP2.24
Rot. Bonds6

About (2S)-2-(3-bromopropanoylamino)-3-(4-chlorophenyl)propanoic acid

(2S)-2-(3-bromopropanoylamino)-3-(4-chlorophenyl)propanoic acid (PubChem CID 23621056) has the molecular formula C12H13BrClNO3 and a molecular weight of 334.60 g/mol. Its IUPAC name is (2S)-2-(3-bromopropanoylamino)-3-(4-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-bromopropanoylamino)-3-(4-chlorophenyl)propanoic acid
PubChem CID23621056
Molecular FormulaC12H13BrClNO3
Molecular Weight334.60 g/mol
Exact Mass332.98
IUPAC Name(2S)-2-(3-bromopropanoylamino)-3-(4-chlorophenyl)propanoic acid
SMILESO=C(CCBr)N[C@@H](Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H13BrClNO3/c13-6-5-11(16)15-10(12(17)18)7-8-1-3-9(14)4-2-8/h1-4,10H,5-7H2,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyNNCMRXGHALGAMZ-JTQLQIEISA-N
XLogP2.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.60
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(4-acetyloxyphenyl)-2-[3-(4-chlorophenoxy)propanoylamino]propanoic acid
CID 108802907
2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 134280790
2-(3-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 139026475
2-[(2-amino-5-bromobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid
CID 18422774
4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 95290073
2-acetamido-3-(4-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid
CID 158648448
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
2-[(4-oxo-4-phenylbutanoyl)amino]-3-phenylpropanoic acid
CID 13294988
(2S)-2-acetamido-3-(3-chloro-4-fluorophenyl)propanoic acid
CID 96845765
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 175869880
2-(tert-butylamino)-3-(4-chlorophenyl)propanoic acid
CID 59385300

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-bromopropanoylamino)-3-(4-chlorophenyl)propanoic acid?
The IUPAC name of (2S)-2-(3-bromopropanoylamino)-3-(4-chlorophenyl)propanoic acid (CID 23621056) is (2S)-2-(3-bromopropanoylamino)-3-(4-chlorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(3-bromopropanoylamino)-3-(4-chlorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-(3-bromopropanoylamino)-3-(4-chlorophenyl)propanoic acid is O=C(CCBr)N[C@@H](Cc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(3-bromopropanoylamino)-3-(4-chlorophenyl)propanoic acid?
The InChIKey is NNCMRXGHALGAMZ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13BrClNO3/c13-6-5-11(16)15-10(12(17)18)7-8-1-3-9(14)4-2-8/h1-4,10H,5-7H2,(H,15,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-(3-bromopropanoylamino)-3-(4-chlorophenyl)propanoic acid?
(2S)-2-(3-bromopropanoylamino)-3-(4-chlorophenyl)propanoic acid has a molecular weight of 334.60 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-bromopropanoylamino)-3-(4-chlorophenyl)propanoic acid is sourced from PubChem (CID 23621056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).